(E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide

C32H41N5O2 — CID 134583714

IUPAC(E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide
SMILESCCN(CC)C/C=C/C(=O)Nc1ccc(-c2cccc(C(C(=O)CCc3cc(C4CC4)n[nH]3)C(C)C)c2)cn1
InChIInChI=1S/C32H41N5O2/c1-5-37(6-2)18-8-11-31(39)34-30-17-14-26(21-33-30)24-9-7-10-25(19-24)32(22(3)4)29(38)16-15-27-20-28(36-35-27)23-12-13-23/h7-11,14,17,19-23,32H,5-6,12-13,15-16,18H2,1-4H3,(H,35,36)(H,33,34,39)/b11-8+
InChIKeyNOUKGMBCXLMRHF-DHZHZOJOSA-N
MW527.71 g/mol
LogP6.13
Rot. Bonds14

About (E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide

(E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide (PubChem CID 134583714) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is (E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide
PubChem CID134583714
Molecular FormulaC32H41N5O2
Molecular Weight527.71 g/mol
Exact Mass527.33
IUPAC Name(E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide
SMILESCCN(CC)C/C=C/C(=O)Nc1ccc(-c2cccc(C(C(=O)CCc3cc(C4CC4)n[nH]3)C(C)C)c2)cn1
InChIInChI=1S/C32H41N5O2/c1-5-37(6-2)18-8-11-31(39)34-30-17-14-26(21-33-30)24-9-7-10-25(19-24)32(22(3)4)29(38)16-15-27-20-28(36-35-27)23-12-13-23/h7-11,14,17,19-23,32H,5-6,12-13,15-16,18H2,1-4H3,(H,35,36)(H,33,34,39)/b11-8+
InChIKeyNOUKGMBCXLMRHF-DHZHZOJOSA-N
XLogP6.13
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide?
The IUPAC name of (E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide (CID 134583714) is (E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide is CCN(CC)C/C=C/C(=O)Nc1ccc(-c2cccc(C(C(=O)CCc3cc(C4CC4)n[nH]3)C(C)C)c2)cn1.
What is the InChIKey of (E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide?
The InChIKey is NOUKGMBCXLMRHF-DHZHZOJOSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-5-37(6-2)18-8-11-31(39)34-30-17-14-26(21-33-30)24-9-7-10-25(19-24)32(22(3)4)29(38)16-15-27-20-28(36-35-27)23-12-13-23/h7-11,14,17,19-23,32H,5-6,12-13,15-16,18H2,1-4H3,(H,35,36)(H,33,34,39)/b11-8+.
What are the key properties of (E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide?
(E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide has a molecular weight of 527.71 g/mol, XLogP of 6.13, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide is sourced from PubChem (CID 134583714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).